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Chemical ID: 4815788
Chemical ID:
4815788
Name [?]:
ethyl 3-methyl-4-(2-methylbenzoyl)amino-2-thioxo-thiazole-5-carboxylate
SMILES [?]:
CCOC(=O)c1c(n(c(=S)s1)C)NC(=O)c2ccccc2C
InChi [?]:
InChI=1/C15H16N2O3S2/c1-4-20-14(19)11-12(17(3)15(21)22-11)16-13(18)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,22,12,2,19,18,20,17,21,16,6,7,14,4,9,13,8,15,5,3,10,11/rA:22nCCOCOCCNCSSCNCOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s9;s8;s7;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O3S2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7973 |
Area: | 522.423 |
Solvation: | -2.26333 |
Coulombic: | -49.8211 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.67 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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